17367071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 35 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 29 28 29 53 30 54 29 30 9 10 13 11 12 14 18 19 44 11 31 32 12 33 34 35 36 37 38 15 39 40 17 41 42 16 18 19 20 21 22 43 23 24 45 26 46 27 47 25 48 25 49 50 28 51 28 52 30 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8.6825 6.1222 3.5242 5.2562 4.3902 4.5044 6.4614 3.2152 5.1722 4.815 6.1507 5.7935 3.5259 7.4399 3.2152 2.269 7.7506 3.7988 2.269 1.403 8.7291 7.0827 1.403 0.5369 0.5369 9.0397 7.3934 8.3719 5.2562 4.3902 4.6459 5.4035 4.7945 4.2012 6.1713 6.7645 6.3199 5.5623 3.5053 2.912 7.4605 8.0537 4.4188 3.4078 1.403 9.1431 6.476 1.403 0 0 9.6464 6.9793 6.6592 2.9872 8.0022 11.0007 11.5007 12.5007 10.0007 3.5815 3.9939 0.8153 2.8372 4.532 3.0434 4.7382 3.3752 4.2001 2.4247 2.12 5.1506 1.62 1.12 2.62 5.3569 5.895 0.62 2.12 1.12 6.3074 6.8455 7.0517 11.5007 11.0007 2.5095 2.2619 5.1516 4.6193 2.4237 2.956 5.0658 5.3135 3.9949 3.4626 3.5805 4.1128 1.62 0.2259 3.24 4.8954 5.7671 0 2.43 0.81 6.4352 7.3069 11.3107 11.1907 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 17 19 20 21 22 23 24 26 27 18 19 16 18 19 20 21 22 23 24 26 27 25 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000010000000000000000000000001600000003C608000000000005801F400001E0050080001AC08C19E043CC8F3C99200A80334F74C0282802031022408D9A07864B80960E2C0D191942008609000C9CA171080C00E82000000000200000400000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(4-bromophenyl)methyl]-1-piperazinyl]methyl]-1H-indole;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1<I>H</I>-indole;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;ethanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(4-bromobenzyl)piperazino]methyl]-1H-indole;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22BrN3.C2H2O4/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,22H,9-12,14-15H2;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVSSILDAYGZLGK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.09502 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24BrN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=C(C=C2)Br)CC3=CNC4=CC=CC=C43.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=C(C=C2)Br)CC3=CNC4=CC=CC=C43.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.09502 30 0 0 0 0 0 0 0 2 -1